(3R,4R)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 448001
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: C1(C(=O)N2C[C@]([C@@H](C2)C)(C(C)C)O)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C19H27NO3/c1-13(2)19(22)12-20(11-14(19)3)17(21)18(9-10-18)15-5-7-16(23-4)8-6-15/h5-8,13-14,22H,9-12H2,1-4H3/t14-,19-/m1/s1
• InChIKey: AAKGZWVPJFDXST-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-isopropyl-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-isopropyl-1-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.951882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6345022
• LogD (pH = 7.4): 2.6345022
• Log P: 2.6345024
• 摩尔折射率: 89.6268 cm^3
• 极化性: 35.310246 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.57
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4